Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
20905-98-0 / 3-thiophen-3-ylpropan-1-ol
Basic Information
CAS
20905-98-0
Multi CAS
No
Molecular Formula
C7H10OS
Molecular Weight
142.220000
Exact Mass
142.045236
SMILES
C1=CSC=C1CCCO
InChI
InChI=1S/C7H10OS/c8-4-1-2-7-3-5-9-6-7/h3,5-6,8H,1-2,4H2
InChIKey
XVOALIXWMWNSLO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.73
TPSA
20.23
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
2
Consensus LogP
1.71
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >99.0%
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